methyl 2-[(1,2,3,4-tetrahydroquinolin-8-yloxy)methyl]furan-3-carboxylate hydrochloride

• ChemBase编号: 268750
• 分子式: C16H18ClNO4
• 平均质量: 323.77142
• 单一同位素质量: 323.09243574
• SMILES: c1(c(occ1)COc1c2NCCCc2ccc1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1ccoc1COc1cccc2c1NCCC2.Cl
• InChI: InChI=1S/C16H17NO4.ClH/c1-19-16(18)12-7-9-20-14(12)10-21-13-6-2-4-11-5-3-8-17-15(11)13;/h2,4,6-7,9,17H,3,5,8,10H2,1H3;1H
• InChIKey: RFZNFGAWSXCFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1,2,3,4-tetrahydroquinolin-8-yloxy)methyl]furan-3-carboxylate hydrochloride
• IUPAC传统名: methyl 2-[(1,2,3,4-tetrahydroquinolin-8-yloxy)methyl]furan-3-carboxylate hydrochloride
• 别名: methyl 2-[(1,2,3,4-tetrahydroquinolin-8-yloxy)methyl]furan-3-carboxylate hydrochloride

登记号

• MDL号: MFCD16817430
• PubChem SID: 164324660
• PubChem CID: 50988562

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3624017
• LogD (pH = 7.4): 2.557843
• Log P: 2.5610065
• 摩尔折射率: 79.6544 cm^3
• 极化性: 29.609497 Å^3
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.201

产品相关信息

• 纯度: 95%